[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C32H35O4S+ — CID 176725832

IUPAC[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1=C(OCC(=O)OC23CC4CC(C2)C(=O)C(C4)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C32H35O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-13,22-25H,14-20H2,1-2H3/q+1
InChIKeyYGZNYDPWMKZFFJ-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.63
Rot. Bonds7

About [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 176725832) has the molecular formula C32H35O4S+ and a molecular weight of 515.70 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
PubChem CID176725832
Molecular FormulaC32H35O4S+
Molecular Weight515.70 g/mol
Exact Mass515.23
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1=C(OCC(=O)OC23CC4CC(C2)C(=O)C(C4)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C32H35O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-13,22-25H,14-20H2,1-2H3/q+1
InChIKeyYGZNYDPWMKZFFJ-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 176725832) is [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is CC1=C(OCC(=O)OC23CC4CC(C2)C(=O)C(C4)C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The InChIKey is YGZNYDPWMKZFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-13,22-25H,14-20H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 515.70 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 176725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).